Compound Detail
CHEMBL4795749
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Cn1cnc2cc(N(Cc3ccc(C4CCCCC4)cn3)C(=O)[C@H]3CCN3S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)ccc2c1=O
Basic Information
| ChEMBL ID | CHEMBL4795749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXUWOJQBWRFEMR-HSZRJFAPSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
661.6
MW (Da)
5.07
ALogP
7
HBA
0
HBD
105.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.68
IC50 1 meas. best 5.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Signal transducer and activator of transcription 3 CHEMBL4026 | IC50 | 5.94 | 5.94 | 1150.0 | 1 |
| MDA-MB-231 CHEMBL400 | EC50 | 5.68 | 5.68 | 2100.0 | 1 |
| MDA-MB-468 CHEMBL614335 | EC50 | 5.66 | 5.66 | 2200.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 5.5 | 5.5 | 3200.0 | 1 |
| MCF-10A CHEMBL614321 | EC50 | 5.33 | 5.33 | 4700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Signal transducer and activator of transcription 3 | IC50 | = | 1150.0 | nM | 5.94 | Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe b... | 33352047 |
| MDA-MB-231 | EC50 | = | 2100.0 | nM | 5.68 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 33352047 |
| MDA-MB-468 | EC50 | = | 2200.0 | nM | 5.66 | Antiproliferative activity against human MDA-MB-468 cells harbouring STAT3 asses... | 33352047 |
| MCF7 | EC50 | = | 3200.0 | nM | 5.5 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 33352047 |
| MCF-10A | EC50 | = | 4700.0 | nM | 5.33 | Cytotoxicity against human MCF-10A cells assessed as reduction in cell viability... | 33352047 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33352047 | 10.1021/acs.jmedchem.0c01705 | MDA-MB-231 | 1 |
| 33352047 | 10.1021/acs.jmedchem.0c01705 | MDA-MB-468 | 1 |
| 33352047 | 10.1021/acs.jmedchem.0c01705 | MCF7 | 1 |
| 33352047 | 10.1021/acs.jmedchem.0c01705 | MCF-10A | 1 |
| 33352047 | 10.1021/acs.jmedchem.0c01705 | Signal transducer and activator of transcription 3 | 1 |
Data from ChEMBL 36 via Core Engine